bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate

C44H70O6 — CID 141297968

IUPACbis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C44H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-43(47)39-35-37-40(38-36-39)44(48)50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34H2,1-2H3/b19-17-,20-18-
InChIKeyYKRCJZHYAQOZBD-CLFAGFIQSA-N
MW695.04 g/mol
LogP13.13
Rot. Bonds32

About bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate

bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate (PubChem CID 141297968) has the molecular formula C44H70O6 and a molecular weight of 695.04 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
PubChem CID141297968
Molecular FormulaC44H70O6
Molecular Weight695.04 g/mol
Exact Mass694.52
IUPAC Namebis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C44H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-43(47)39-35-37-40(38-36-39)44(48)50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34H2,1-2H3/b19-17-,20-18-
InChIKeyYKRCJZHYAQOZBD-CLFAGFIQSA-N
XLogP13.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.04
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
hexadecanoyl benzoate
CID 57040691
hexanoyl 4-methylbenzoate
CID 154360764
octanoyl benzoate
CID 15556056
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
octanoyl 4-(dimethylamino)benzoate
CID 57468337

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate (CID 141297968) is bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC)cc1.
What is the InChIKey of bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate?
The InChIKey is YKRCJZHYAQOZBD-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-43(47)39-35-37-40(38-36-39)44(48)50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34H2,1-2H3/b19-17-,20-18-.
What are the key properties of bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate?
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate has a molecular weight of 695.04 g/mol, XLogP of 13.13, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 141297968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).